This work introduces a model, solvation model 6 with temperature dependence (SM6T), to predict the temperature dependence of aqueous free energies of solvation for compounds containing H, C, and O in the range 273-373 K. In particular, we extend solvation model 6 (SM6), which was previously developed (Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 1, 1133) for predict...

Stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (CNTs) complexes in water were studied using density functional theory (DFT) calculations. Two attachments namely the sidewall- and tip-attachments are considered for the model constructions. Calculations of the total electronic energy (Et) and ...

     The model fluids containing hard ellipses (HEs) and Gay-Berne (GB) particles where their center is moving in one dimension and confined between two parallel walls with different interactions are investigated using Monte Carlo simulation, NVT ensemble. The dependency of fluid pressure with respect to the wall distances is studied. The oscillatory behaviors are seen in this quantity against ...

Meloxicam is widely prescribed as an analgesic and anti-inflammatory drug in human therapeutics. Owing the very low aqueous solubility of meloxicam, this property has been studied dimethyl sulfoxide (DMSO)-aqueous solvent systems at several temperatures from 273.15 to 313.15 K expand database about drugs mixed solvents. The flask shake method followed by ultraviolet-visible (UV-vis) spectrophot...

Thermodynamic measurements of the solvation of salts and electrolytes are relatively straightforward, but it is not possible to separate total solvation free energies into distinct cation and anion contributions without reference to an additional extrathermodynamic assumption. The present work attempts to resolve this difficulty using molecular dynamics simulations with the AMOEBA polarizable f...

Implicit solvation models are popular alternatives to explicit solvent methods due to their ability to "pre-average" solvent behavior and thus reduce the need for computationally-expensive sampling. Previously, we have demonstrated that Poisson-Boltzmann models for polar solvation and integral-based models for nonpolar solvation can reproduce explicit solvation forces in a low-charge density pr...